============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 13 1.000 14.135 -24.582 1.757 -99.200 -91.000 HIS 35 0.900 2.575 -10.098 0.403 -99.200 -91.000 PHE 48 1.000 -2.657 -15.164 -5.181 -99.200 -91.000 TYR 51 0.840 -7.847 -22.930 -1.082 -99.200 -91.000 PHE 68 1.000 -12.351 13.137 14.701 -99.200 -91.000 HIS 72 0.900 -11.703 2.888 25.722 -99.200 -91.000 TRP 75 1.040 -4.130 -0.932 23.018 -99.200 -91.000 TRP6 75 1.020 -2.249 -2.307 22.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqwA12 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2cqwA12 GLY 1 HA3 0.00 -0.06 0.16 -0.51 4.01 3.61 2cqwA12 SER 2 H 0.00 0.26 0.20 -0.55 8.46 8.37 2cqwA12 SER 2 HA 0.00 0.08 0.47 -0.75 4.49 4.29 2cqwA12 SER 2 HB2 0.00 -0.05 -0.21 -0.04 3.95 3.65 2cqwA12 SER 2 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2cqwA12 SER 3 H 0.00 0.33 0.25 -0.55 8.46 8.49 2cqwA12 SER 3 HA 0.00 0.18 0.45 -0.75 4.49 4.36 2cqwA12 SER 3 HB2 0.00 0.02 -0.38 -0.04 3.95 3.56 2cqwA12 SER 3 HB3 0.00 -0.02 -0.10 -0.04 3.93 3.77 2cqwA12 GLY 4 H 0.00 0.30 0.20 -0.55 8.43 8.38 2cqwA12 GLY 4 HA2 0.01 0.07 0.52 -0.51 4.01 4.09 2cqwA12 GLY 4 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 2cqwA12 SER 5 H 0.01 0.31 0.19 -0.55 8.46 8.42 2cqwA12 SER 5 HA 0.00 0.11 0.51 -0.75 4.49 4.35 2cqwA12 SER 5 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 2cqwA12 SER 5 HB3 0.00 0.10 -0.24 -0.04 3.93 3.75 2cqwA12 SER 6 H 0.00 0.30 0.18 -0.55 8.46 8.40 2cqwA12 SER 6 HA 0.00 0.06 0.41 -0.75 4.49 4.21 2cqwA12 SER 6 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2cqwA12 SER 6 HB3 0.01 0.21 0.22 -0.04 3.93 4.32 2cqwA12 GLY 7 H 0.00 0.16 0.06 -0.55 8.43 8.11 2cqwA12 GLY 7 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 2cqwA12 GLY 7 HA3 0.00 0.15 0.63 -0.51 4.01 4.29 2cqwA12 ILE 8 H 0.00 0.17 0.02 -0.55 8.25 7.89 2cqwA12 ILE 8 HA 0.00 0.20 0.83 -0.75 4.18 4.46 2cqwA12 ILE 8 HB 0.00 -0.06 0.12 -0.04 1.89 1.92 2cqwA12 ILE 8 HG12 0.00 -0.00 0.00 -0.04 1.49 1.45 2cqwA12 ILE 8 HG13 0.00 0.31 -0.02 -0.04 1.21 1.46 2cqwA12 ILE 8 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 2cqwA12 ILE 8 HD13 0.00 -0.08 -0.17 -0.04 0.88 0.60 2cqwA12 PRO 9 HA 0.00 0.10 0.54 -0.51 4.44 4.57 2cqwA12 PRO 9 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 2cqwA12 PRO 9 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2cqwA12 PRO 9 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.00 2cqwA12 PRO 9 HG3 -0.00 0.03 -0.00 -0.04 2.03 2.02 2cqwA12 PRO 9 HD2 -0.00 0.13 0.11 -0.04 3.68 3.88 2cqwA12 PRO 9 HD3 -0.00 0.10 -0.19 -0.04 3.65 3.52 2cqwA12 GLY 10 H 0.00 0.25 0.23 -0.55 8.43 8.36 2cqwA12 GLY 10 HA2 0.00 0.11 0.61 -0.51 4.01 4.22 2cqwA12 GLY 10 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 2cqwA12 PRO 11 HA 0.02 0.12 0.52 -0.51 4.44 4.58 2cqwA12 PRO 11 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 2cqwA12 PRO 11 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 2cqwA12 PRO 11 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2cqwA12 PRO 11 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2cqwA12 PRO 11 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2cqwA12 PRO 11 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 2cqwA12 GLY 12 H 0.07 0.08 0.03 -0.55 8.43 8.06 2cqwA12 GLY 12 HA2 0.06 0.01 0.40 -0.51 4.01 3.97 2cqwA12 GLY 12 HA3 0.05 0.15 0.53 -0.51 4.01 4.23 2cqwA12 PHE 13 H 0.13 0.31 0.22 -0.55 8.34 8.45 2cqwA12 PHE 13 HA -0.01 0.12 0.71 -0.75 4.62 4.69 2cqwA12 PHE 13 HB2 -0.01 -0.01 -0.24 -0.04 3.15 2.85 2cqwA12 PHE 13 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.02 2cqwA12 PHE 13 HD2 -0.01 0.12 0.01 -0.04 7.28 7.36 2cqwA12 PHE 13 HE2 -0.01 0.03 -0.00 -0.04 7.38 7.36 2cqwA12 PHE 13 HZ -0.01 0.02 0.02 -0.04 7.32 7.32 2cqwA12 THR 14 H -1.09 -0.02 0.17 -0.55 8.28 6.79 2cqwA12 THR 14 HA -0.05 0.10 0.52 -0.75 4.39 4.20 2cqwA12 THR 14 HB -0.08 0.15 -0.18 -0.04 4.32 4.16 2cqwA12 THR 14 HG23 -0.18 0.02 -0.10 -0.04 1.22 0.91 2cqwA12 ALA 15 H -0.67 -0.04 0.15 -0.55 8.40 7.30 2cqwA12 ALA 15 HA -0.36 -0.02 0.40 -0.75 4.34 3.60 2cqwA12 ALA 15 HB3 -0.08 0.04 -0.10 -0.04 1.41 1.23 2cqwA12 GLY 16 H -0.08 0.17 0.19 -0.55 8.43 8.17 2cqwA12 GLY 16 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 2cqwA12 GLY 16 HA3 -0.05 0.23 0.78 -0.51 4.01 4.45 2cqwA12 ALA 17 H -0.02 0.17 0.11 -0.55 8.40 8.12 2cqwA12 ALA 17 HA -0.01 0.08 0.57 -0.75 4.34 4.23 2cqwA12 ALA 17 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 2cqwA12 GLN 18 H -0.01 0.34 0.32 -0.55 8.47 8.57 2cqwA12 GLN 18 HA -0.01 0.12 0.44 -0.75 4.36 4.15 2cqwA12 GLN 18 HB2 -0.03 -0.21 0.12 -0.04 2.15 1.98 2cqwA12 GLN 18 HB3 -0.04 0.18 -0.14 -0.04 2.02 1.97 2cqwA12 GLN 18 HG2 -0.04 0.20 -0.11 -0.04 2.40 2.41 2cqwA12 GLN 18 HG3 -0.05 -0.12 -0.11 -0.04 2.39 2.07 2cqwA12 GLN 18 HE21 -0.14 -0.04 -0.01 -0.04 6.97 6.74 2cqwA12 GLN 18 HE22 -0.23 -0.12 -0.09 -0.04 7.69 7.20 2cqwA12 GLY 19 H -0.01 0.06 0.12 -0.55 8.43 8.05 2cqwA12 GLY 19 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 2cqwA12 GLY 19 HA3 0.01 0.26 0.85 -0.51 4.01 4.62 2cqwA12 SER 20 H 0.00 0.13 0.15 -0.55 8.46 8.20 2cqwA12 SER 20 HA 0.06 0.22 0.91 -0.75 4.49 4.93 2cqwA12 SER 20 HB2 -0.03 0.02 0.01 -0.04 3.95 3.92 2cqwA12 SER 20 HB3 -0.04 -0.06 0.01 -0.04 3.93 3.80 2cqwA12 CYS 21 H 0.05 0.25 -0.06 -0.55 8.50 8.20 2cqwA12 CYS 21 HA -0.02 0.18 0.83 -0.75 4.58 4.82 2cqwA12 CYS 21 HB2 0.21 0.10 0.03 -0.04 2.97 3.26 2cqwA12 CYS 21 HB3 0.15 -0.02 0.22 -0.04 2.97 3.28 2cqwA12 SER 22 H -0.35 0.06 -0.19 -0.55 8.46 7.44 2cqwA12 SER 22 HA -2.03 0.20 0.51 -0.75 4.49 2.43 2cqwA12 SER 22 HB2 -0.99 0.10 0.04 -0.04 3.95 3.07 2cqwA12 SER 22 HB3 -0.63 -0.09 0.06 -0.04 3.93 3.23 2cqwA12 LEU 23 H -0.20 0.02 -0.13 -0.55 8.37 7.51 2cqwA12 LEU 23 HA -0.09 0.33 0.80 -0.75 4.35 4.64 2cqwA12 LEU 23 HB2 -0.05 0.07 0.15 -0.04 1.64 1.77 2cqwA12 LEU 23 HB3 -0.07 0.04 -0.03 -0.04 1.64 1.54 2cqwA12 LEU 23 HG -0.10 -0.10 -0.01 -0.04 1.64 1.39 2cqwA12 LEU 23 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2cqwA12 LEU 23 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 2cqwA12 ARG 24 H -0.08 0.19 -0.83 -0.55 8.46 7.19 2cqwA12 ARG 24 HA -0.00 0.31 0.82 -0.75 4.34 4.71 2cqwA12 ARG 24 HB2 0.01 -0.16 0.10 -0.04 1.90 1.80 2cqwA12 ARG 24 HB3 0.04 -0.12 0.01 -0.04 1.80 1.69 2cqwA12 ARG 24 HG2 -0.02 0.27 -0.35 -0.04 1.67 1.53 2cqwA12 ARG 24 HG3 -0.03 -0.03 -0.16 -0.04 1.67 1.41 2cqwA12 ARG 24 HD2 0.02 -0.14 -0.10 -0.04 3.22 2.96 2cqwA12 ARG 24 HD3 -0.00 0.11 -0.07 -0.04 3.22 3.22 2cqwA12 CYS 25 H 0.07 -0.03 0.12 -0.55 8.50 8.11 2cqwA12 CYS 25 HA 0.15 -0.03 0.41 -0.75 4.58 4.36 2cqwA12 CYS 25 HB2 0.02 0.20 -0.18 -0.04 2.97 2.97 2cqwA12 CYS 25 HB3 0.02 -0.01 0.26 -0.04 2.97 3.20 2cqwA12 GLY 26 H 0.12 -0.28 -0.14 -0.55 8.43 7.58 2cqwA12 GLY 26 HA2 0.17 0.02 0.32 -0.51 4.01 4.01 2cqwA12 GLY 26 HA3 0.10 0.17 0.48 -0.51 4.01 4.25 2cqwA12 ALA 27 H 0.16 0.11 -0.19 -0.55 8.40 7.94 2cqwA12 ALA 27 HA 0.01 0.24 0.54 -0.75 4.34 4.38 2cqwA12 ALA 27 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 2cqwA12 GLN 28 H -0.06 0.34 0.16 -0.55 8.47 8.36 2cqwA12 GLN 28 HA -0.04 -0.01 1.15 -0.75 4.36 4.71 2cqwA12 GLN 28 HB2 -0.13 0.05 0.10 -0.04 2.15 2.14 2cqwA12 GLN 28 HB3 -0.08 0.13 0.02 -0.04 2.02 2.05 2cqwA12 GLN 28 HG2 -0.09 -0.06 -0.05 -0.04 2.40 2.16 2cqwA12 GLN 28 HG3 -0.41 -0.09 -0.42 -0.04 2.39 1.43 2cqwA12 GLN 28 HE21 -0.00 -0.16 -0.09 -0.04 6.97 6.68 2cqwA12 GLN 28 HE22 -0.06 0.07 -0.07 -0.04 7.69 7.59 2cqwA12 ASP 29 H -0.02 0.32 0.43 -0.55 8.40 8.57 2cqwA12 ASP 29 HA -0.00 0.22 1.00 -0.75 4.63 5.10 2cqwA12 ASP 29 HB2 -0.01 -0.12 -0.09 -0.04 2.71 2.45 2cqwA12 ASP 29 HB3 -0.01 -0.15 0.03 -0.04 2.70 2.53 2cqwA12 GLY 30 H 0.03 0.02 0.18 -0.55 8.43 8.12 2cqwA12 GLY 30 HA2 0.03 0.18 0.57 -0.51 4.01 4.28 2cqwA12 GLY 30 HA3 0.08 -0.00 0.35 -0.51 4.01 3.93 2cqwA12 LEU 31 H 0.01 -0.04 0.11 -0.55 8.37 7.90 2cqwA12 LEU 31 HA 0.02 0.12 0.43 -0.75 4.35 4.16 2cqwA12 LEU 31 HB2 -0.01 -0.13 0.11 -0.04 1.64 1.57 2cqwA12 LEU 31 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 2cqwA12 LEU 31 HG 0.01 0.06 0.09 -0.04 1.64 1.76 2cqwA12 LEU 31 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 2cqwA12 LEU 31 HD23 -0.00 0.05 0.04 -0.04 0.89 0.93 2cqwA12 CYS 32 H -0.00 -0.04 -0.23 -0.55 8.50 7.68 2cqwA12 CYS 32 HA -0.02 0.37 0.48 -0.75 4.58 4.65 2cqwA12 CYS 32 HB2 -0.00 0.04 -0.20 -0.04 2.97 2.77 2cqwA12 CYS 32 HB3 0.01 0.01 -0.29 -0.04 2.97 2.66 2cqwA12 SER 33 H -0.08 0.23 0.22 -0.55 8.46 8.28 2cqwA12 SER 33 HA -0.03 -0.07 0.83 -0.75 4.49 4.46 2cqwA12 SER 33 HB2 -0.06 0.22 -0.08 -0.04 3.95 3.99 2cqwA12 SER 33 HB3 -0.13 -0.04 0.06 -0.04 3.93 3.78 2cqwA12 CYS 34 H 0.02 0.52 0.18 -0.55 8.50 8.68 2cqwA12 CYS 34 HA 0.20 0.20 0.88 -0.75 4.58 5.10 2cqwA12 CYS 34 HB2 0.11 -0.15 0.20 -0.04 2.97 3.09 2cqwA12 CYS 34 HB3 0.19 -0.07 0.33 -0.04 2.97 3.38 2cqwA12 HIS 35 H -0.00 0.03 -0.26 -0.55 8.41 7.64 2cqwA12 HIS 35 HA 0.05 0.30 0.81 -0.75 4.63 5.04 2cqwA12 HIS 35 HB2 -0.03 0.09 -0.08 -0.04 3.26 3.20 2cqwA12 HIS 35 HB3 -0.04 -0.22 -0.04 -0.04 3.20 2.86 2cqwA12 HIS 35 HD2 0.02 -0.08 -0.32 -0.04 6.97 6.54 2cqwA12 HIS 35 HE1 0.00 0.05 -0.04 -0.04 7.75 7.72 2cqwA12 PRO 36 HA 0.13 0.14 0.47 -0.51 4.44 4.68 2cqwA12 PRO 36 HB2 -0.03 0.04 0.09 -0.04 2.28 2.33 2cqwA12 PRO 36 HB3 0.03 0.08 0.08 -0.04 2.02 2.16 2cqwA12 PRO 36 HG2 -0.24 0.05 0.02 -0.04 2.03 1.82 2cqwA12 PRO 36 HG3 -0.16 0.17 0.04 -0.04 2.03 2.04 2cqwA12 PRO 36 HD2 -1.19 0.07 0.15 -0.04 3.68 2.67 2cqwA12 PRO 36 HD3 -0.39 0.25 0.20 -0.04 3.65 3.67 2cqwA12 THR 37 H 0.02 0.04 -0.59 -0.55 8.28 7.21 2cqwA12 THR 37 HA 0.01 0.23 0.77 -0.75 4.39 4.64 2cqwA12 THR 37 HB 0.22 -0.00 -0.01 -0.04 4.32 4.49 2cqwA12 THR 37 HG23 0.04 0.01 -0.11 -0.04 1.22 1.13 2cqwA12 CYS 38 H -0.08 0.41 -0.29 -0.55 8.50 7.99 2cqwA12 CYS 38 HA -0.07 0.01 0.28 -0.75 4.58 4.04 2cqwA12 CYS 38 HB2 -0.22 -0.08 -0.40 -0.04 2.97 2.22 2cqwA12 CYS 38 HB3 -0.28 0.04 0.02 -0.04 2.97 2.70 2cqwA12 SER 39 H -0.04 0.12 -0.82 -0.55 8.46 7.17 2cqwA12 SER 39 HA -0.01 0.09 0.39 -0.75 4.49 4.19 2cqwA12 SER 39 HB2 0.02 0.08 0.02 -0.04 3.95 4.03 2cqwA12 SER 39 HB3 0.01 0.07 -0.09 -0.04 3.93 3.87 2cqwA12 GLY 40 H -0.00 0.15 -0.08 -0.55 8.43 7.94 2cqwA12 GLY 40 HA2 0.00 0.10 0.46 -0.51 4.01 4.06 2cqwA12 GLY 40 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2cqwA12 LEU 41 H -0.01 0.37 -0.15 -0.55 8.37 8.03 2cqwA12 LEU 41 HA -0.01 0.14 0.57 -0.75 4.35 4.29 2cqwA12 LEU 41 HB2 -0.02 -0.19 0.04 -0.04 1.64 1.42 2cqwA12 LEU 41 HB3 -0.02 0.04 -0.07 -0.04 1.64 1.56 2cqwA12 LEU 41 HG 0.00 0.00 -0.10 -0.04 1.64 1.50 2cqwA12 LEU 41 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2cqwA12 LEU 41 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 2cqwA12 GLY 42 H -0.04 0.33 0.12 -0.55 8.43 8.30 2cqwA12 GLY 42 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 2cqwA12 GLY 42 HA3 -0.01 0.20 0.84 -0.51 4.01 4.53 2cqwA12 THR 43 H -0.06 -0.04 0.13 -0.55 8.28 7.76 2cqwA12 THR 43 HA -0.03 0.35 0.88 -0.75 4.39 4.83 2cqwA12 THR 43 HB -0.03 0.13 -0.06 -0.04 4.32 4.32 2cqwA12 THR 43 HG23 -0.02 0.03 -0.27 -0.04 1.22 0.92 2cqwA12 CYS 44 H -0.07 0.21 -0.22 -0.55 8.50 7.88 2cqwA12 CYS 44 HA -0.34 0.10 0.64 -0.75 4.58 4.23 2cqwA12 CYS 44 HB2 -0.03 0.07 -0.02 -0.04 2.97 2.95 2cqwA12 CYS 44 HB3 -0.13 0.00 0.06 -0.04 2.97 2.86 2cqwA12 CYS 45 H -0.09 0.17 0.26 -0.55 8.50 8.29 2cqwA12 CYS 45 HA 0.04 0.27 0.63 -0.75 4.58 4.77 2cqwA12 CYS 45 HB2 0.21 -0.17 -0.06 -0.04 2.97 2.92 2cqwA12 CYS 45 HB3 0.09 0.16 -0.02 -0.04 2.97 3.15 2cqwA12 GLU 46 H 0.07 0.26 0.19 -0.55 8.60 8.56 2cqwA12 GLU 46 HA 0.07 0.18 0.46 -0.75 4.29 4.25 2cqwA12 GLU 46 HB2 0.04 0.04 0.18 -0.04 2.09 2.31 2cqwA12 GLU 46 HB3 0.05 0.02 -0.01 -0.04 1.99 2.00 2cqwA12 GLU 46 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 2cqwA12 GLU 46 HG3 0.04 0.02 0.11 -0.04 2.34 2.46 2cqwA12 ASP 47 H 0.13 0.08 -0.18 -0.55 8.40 7.87 2cqwA12 ASP 47 HA 0.05 0.29 0.89 -0.75 4.63 5.11 2cqwA12 ASP 47 HB2 0.14 0.04 0.11 -0.04 2.71 2.95 2cqwA12 ASP 47 HB3 0.08 0.11 -0.02 -0.04 2.70 2.83 2cqwA12 PHE 48 H 0.25 0.37 -0.58 -0.55 8.34 7.83 2cqwA12 PHE 48 HA 0.09 0.04 0.41 -0.75 4.62 4.41 2cqwA12 PHE 48 HB2 0.04 -0.19 0.20 -0.04 3.15 3.17 2cqwA12 PHE 48 HB3 0.04 0.35 0.18 -0.04 3.06 3.59 2cqwA12 PHE 48 HD2 0.03 -0.05 0.04 -0.04 7.28 7.26 2cqwA12 PHE 48 HE2 0.02 0.04 -0.18 -0.04 7.38 7.22 2cqwA12 PHE 48 HZ 0.00 -0.03 -0.19 -0.04 7.32 7.07 2cqwA12 LEU 49 H 0.08 0.20 -0.14 -0.55 8.37 7.96 2cqwA12 LEU 49 HA -0.47 0.37 0.29 -0.75 4.35 3.79 2cqwA12 LEU 49 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 2cqwA12 LEU 49 HB3 -0.07 0.07 -0.10 -0.04 1.64 1.50 2cqwA12 LEU 49 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 2cqwA12 LEU 49 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 2cqwA12 LEU 49 HD23 -0.14 0.02 0.08 -0.04 0.89 0.80 2cqwA12 ASP 50 H -0.03 -0.02 -0.43 -0.55 8.40 7.38 2cqwA12 ASP 50 HA -0.11 0.10 0.28 -0.75 4.63 4.15 2cqwA12 ASP 50 HB2 -0.07 -0.16 0.08 -0.04 2.71 2.52 2cqwA12 ASP 50 HB3 -0.30 0.05 -0.10 -0.04 2.70 2.31 2cqwA12 TYR 51 H 0.04 0.25 -0.49 -0.55 8.29 7.53 2cqwA12 TYR 51 HA -0.05 0.15 0.75 -0.75 4.56 4.67 2cqwA12 TYR 51 HB2 -0.02 0.07 0.07 -0.04 3.06 3.15 2cqwA12 TYR 51 HB3 -0.02 0.25 0.06 -0.04 2.98 3.22 2cqwA12 TYR 51 HD2 -0.00 0.05 0.00 -0.04 7.15 7.16 2cqwA12 TYR 51 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2cqwA12 CYS 52 H -0.16 0.17 -0.33 -0.55 8.50 7.63 2cqwA12 CYS 52 HA -0.10 0.20 0.92 -0.75 4.58 4.85 2cqwA12 CYS 52 HB2 -0.86 -0.09 0.23 -0.04 2.97 2.21 2cqwA12 CYS 52 HB3 -0.20 -0.02 0.17 -0.04 2.97 2.88 2cqwA12 LEU 53 H -0.09 0.25 -0.25 -0.55 8.37 7.72 2cqwA12 LEU 53 HA -0.14 0.07 0.89 -0.75 4.35 4.42 2cqwA12 LEU 53 HB2 -0.09 0.12 0.07 -0.04 1.64 1.71 2cqwA12 LEU 53 HB3 -0.06 -0.05 0.17 -0.04 1.64 1.66 2cqwA12 LEU 53 HG -0.10 -0.14 -0.07 -0.04 1.64 1.29 2cqwA12 LEU 53 HD13 -0.06 -0.07 -0.21 -0.04 0.93 0.54 2cqwA12 LEU 53 HD23 -0.05 -0.02 0.04 -0.04 0.89 0.83 2cqwA12 GLU 54 H -0.10 -0.01 -0.45 -0.55 8.60 7.50 2cqwA12 GLU 54 HA -0.04 0.09 0.32 -0.75 4.29 3.90 2cqwA12 GLU 54 HB2 -0.04 0.13 -0.31 -0.04 2.09 1.83 2cqwA12 GLU 54 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.96 2cqwA12 GLU 54 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 2cqwA12 GLU 54 HG3 -0.02 0.00 0.10 -0.04 2.34 2.38 2cqwA12 ILE 55 H -0.07 -0.02 0.07 -0.55 8.25 7.67 2cqwA12 ILE 55 HA -0.03 0.28 0.96 -0.75 4.18 4.64 2cqwA12 ILE 55 HB -0.01 0.10 0.12 -0.04 1.89 2.06 2cqwA12 ILE 55 HG12 -0.16 0.00 0.08 -0.04 1.49 1.36 2cqwA12 ILE 55 HG13 -0.03 -0.01 -0.08 -0.04 1.21 1.05 2cqwA12 ILE 55 HG23 -0.04 -0.04 -0.03 -0.04 0.93 0.78 2cqwA12 ILE 55 HD13 0.05 0.02 -0.04 -0.04 0.88 0.87 2cqwA12 LEU 56 H -0.03 -0.15 0.07 -0.55 8.37 7.72 2cqwA12 LEU 56 HA 0.00 0.02 0.36 -0.75 4.35 3.98 2cqwA12 LEU 56 HB2 -0.01 0.06 0.00 -0.04 1.64 1.65 2cqwA12 LEU 56 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 2cqwA12 LEU 56 HG 0.03 -0.06 0.09 -0.04 1.64 1.65 2cqwA12 LEU 56 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2cqwA12 LEU 56 HD23 0.06 -0.01 0.07 -0.04 0.89 0.97 2cqwA12 PRO 57 HA -0.01 0.20 0.53 -0.51 4.44 4.65 2cqwA12 PRO 57 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 2cqwA12 PRO 57 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2cqwA12 PRO 57 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2cqwA12 PRO 57 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2cqwA12 PRO 57 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 2cqwA12 PRO 57 HD3 -0.01 0.10 0.23 -0.04 3.65 3.94 2cqwA12 SER 58 H -0.00 0.03 0.02 -0.55 8.46 7.95 2cqwA12 SER 58 HA -0.00 -0.05 0.29 -0.75 4.49 3.97 2cqwA12 SER 58 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2cqwA12 SER 58 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2cqwA12 SER 59 H -0.00 -0.03 0.05 -0.55 8.46 7.93 2cqwA12 SER 59 HA -0.01 0.05 0.41 -0.75 4.49 4.19 2cqwA12 SER 59 HB2 -0.01 0.37 -0.32 -0.04 3.95 3.95 2cqwA12 SER 59 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2cqwA12 GLY 60 H -0.01 0.19 0.00 -0.55 8.43 8.07 2cqwA12 GLY 60 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 2cqwA12 GLY 60 HA3 -0.00 0.13 0.50 -0.51 4.01 4.13 2cqwA12 SER 61 H -0.00 0.23 0.10 -0.55 8.46 8.23 2cqwA12 SER 61 HA -0.00 0.13 0.67 -0.75 4.49 4.54 2cqwA12 SER 61 HB2 -0.00 -0.11 -0.12 -0.04 3.95 3.68 2cqwA12 SER 61 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 2cqwA12 MET 62 H -0.00 0.24 0.16 -0.55 8.47 8.32 2cqwA12 MET 62 HA -0.00 0.21 0.94 -0.75 4.52 4.92 2cqwA12 MET 62 HB2 -0.00 -0.05 -0.06 -0.04 2.15 2.00 2cqwA12 MET 62 HB3 0.00 0.10 -0.10 -0.04 2.03 1.99 2cqwA12 MET 62 HG2 0.00 0.03 0.07 -0.04 2.63 2.69 2cqwA12 MET 62 HG3 -0.00 0.07 0.12 -0.04 2.56 2.70 2cqwA12 MET 62 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2cqwA12 MET 63 H 0.00 0.14 0.15 -0.55 8.47 8.21 2cqwA12 MET 63 HA 0.00 0.13 0.70 -0.75 4.52 4.59 2cqwA12 MET 63 HB2 0.00 -0.03 0.14 -0.04 2.15 2.22 2cqwA12 MET 63 HB3 0.00 0.04 0.02 -0.04 2.03 2.05 2cqwA12 MET 63 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 2cqwA12 MET 63 HG3 0.00 -0.00 -0.01 -0.04 2.56 2.50 2cqwA12 MET 63 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 2cqwA12 GLY 64 H 0.00 0.18 0.02 -0.55 8.43 8.08 2cqwA12 GLY 64 HA2 0.00 0.11 0.57 -0.51 4.01 4.19 2cqwA12 GLY 64 HA3 0.00 -0.01 0.34 -0.51 4.01 3.84 2cqwA12 GLY 65 H 0.01 0.17 0.18 -0.55 8.43 8.24 2cqwA12 GLY 65 HA2 0.01 0.20 0.93 -0.51 4.01 4.65 2cqwA12 GLY 65 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2cqwA12 LYS 66 H 0.02 0.24 0.23 -0.55 8.42 8.36 2cqwA12 LYS 66 HA 0.02 0.17 0.83 -0.75 4.32 4.58 2cqwA12 LYS 66 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.80 2cqwA12 LYS 66 HB3 0.02 0.11 0.07 -0.04 1.79 1.95 2cqwA12 LYS 66 HG2 0.01 0.20 0.04 -0.04 1.46 1.67 2cqwA12 LYS 66 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.22 2cqwA12 LYS 66 HD2 -0.00 0.02 0.08 -0.04 1.69 1.75 2cqwA12 LYS 66 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2cqwA12 LYS 66 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2cqwA12 LYS 66 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2cqwA12 ASP 67 H 0.03 0.19 0.19 -0.55 8.40 8.26 2cqwA12 ASP 67 HA 0.07 0.21 1.02 -0.75 4.63 5.18 2cqwA12 ASP 67 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 2cqwA12 ASP 67 HB3 0.05 0.17 0.01 -0.04 2.70 2.89 2cqwA12 PHE 68 H 0.19 0.10 0.17 -0.55 8.34 8.25 2cqwA12 PHE 68 HA 0.00 0.18 0.78 -0.75 4.62 4.83 2cqwA12 PHE 68 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 2cqwA12 PHE 68 HB3 0.00 0.00 -0.03 -0.04 3.06 3.00 2cqwA12 PHE 68 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 2cqwA12 PHE 68 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 2cqwA12 PHE 68 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 2cqwA12 VAL 69 H -0.71 0.21 0.20 -0.55 8.24 7.39 2cqwA12 VAL 69 HA -0.01 0.16 0.95 -0.75 4.13 4.48 2cqwA12 VAL 69 HB -0.12 0.00 -0.09 -0.04 2.12 1.87 2cqwA12 VAL 69 HG13 -0.25 0.01 -0.01 -0.04 0.97 0.68 2cqwA12 VAL 69 HG23 -0.05 0.03 0.08 -0.04 0.95 0.96 2cqwA12 VAL 70 H 0.01 0.11 0.16 -0.55 8.24 7.96 2cqwA12 VAL 70 HA 0.10 0.12 0.71 -0.75 4.13 4.31 2cqwA12 VAL 70 HB 0.07 -0.03 0.07 -0.04 2.12 2.19 2cqwA12 VAL 70 HG13 0.02 0.00 -0.03 -0.04 0.97 0.93 2cqwA12 VAL 70 HG23 0.08 0.04 0.11 -0.04 0.95 1.14 2cqwA12 GLN 71 H 0.08 0.13 0.20 -0.55 8.47 8.34 2cqwA12 GLN 71 HA 0.06 0.24 0.97 -0.75 4.36 4.88 2cqwA12 GLN 71 HB2 0.06 0.07 0.14 -0.04 2.15 2.38 2cqwA12 GLN 71 HB3 0.04 0.02 -0.05 -0.04 2.02 1.98 2cqwA12 GLN 71 HG2 0.08 -0.06 0.05 -0.04 2.40 2.43 2cqwA12 GLN 71 HG3 0.08 -0.00 -0.24 -0.04 2.39 2.19 2cqwA12 GLN 71 HE21 0.04 0.04 -0.15 -0.04 6.97 6.85 2cqwA12 GLN 71 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.62 2cqwA12 HIS 72 H 0.14 0.31 0.21 -0.55 8.41 8.53 2cqwA12 HIS 72 HA 0.05 0.10 0.77 -0.75 4.63 4.79 2cqwA12 HIS 72 HB2 0.06 -0.02 -0.23 -0.04 3.26 3.02 2cqwA12 HIS 72 HB3 0.10 0.14 0.00 -0.04 3.20 3.39 2cqwA12 HIS 72 HD2 0.08 0.09 0.00 -0.04 6.97 7.10 2cqwA12 HIS 72 HE1 0.03 -0.01 0.04 -0.04 7.75 7.76 2cqwA12 LEU 73 H -0.84 0.04 0.15 -0.55 8.37 7.17 2cqwA12 LEU 73 HA -0.06 0.17 0.66 -0.75 4.35 4.37 2cqwA12 LEU 73 HB2 -0.36 -0.03 0.14 -0.04 1.64 1.35 2cqwA12 LEU 73 HB3 -0.14 -0.03 0.11 -0.04 1.64 1.54 2cqwA12 LEU 73 HG -0.09 0.03 -0.01 -0.04 1.64 1.53 2cqwA12 LEU 73 HD13 -0.10 -0.00 0.02 -0.04 0.93 0.81 2cqwA12 LEU 73 HD23 -0.05 0.00 0.06 -0.04 0.89 0.87 2cqwA12 LYS 74 H -0.04 0.02 0.14 -0.55 8.42 7.99 2cqwA12 LYS 74 HA -0.06 -0.03 0.33 -0.75 4.32 3.81 2cqwA12 LYS 74 HB2 -0.06 0.07 -0.45 -0.04 1.87 1.39 2cqwA12 LYS 74 HB3 -0.26 -0.01 0.13 -0.04 1.79 1.61 2cqwA12 LYS 74 HG2 -0.16 -0.02 0.08 -0.04 1.46 1.31 2cqwA12 LYS 74 HG3 -0.10 -0.03 -0.00 -0.04 1.46 1.29 2cqwA12 LYS 74 HD2 -0.14 0.04 -0.03 -0.04 1.69 1.51 2cqwA12 LYS 74 HD3 -0.24 -0.01 0.02 -0.04 1.68 1.41 2cqwA12 LYS 74 HE2 -0.10 0.00 -0.00 -0.04 2.99 2.85 2cqwA12 LYS 74 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.85 2cqwA12 TRP 75 H -0.22 0.00 0.08 -0.55 7.97 7.29 2cqwA12 TRP 75 HA 0.01 -0.07 0.42 -0.75 4.62 4.22 2cqwA12 TRP 75 HB2 0.02 0.27 -0.26 -0.04 3.23 3.22 2cqwA12 TRP 75 HB3 0.01 0.05 -0.01 -0.04 3.23 3.24 2cqwA12 TRP 75 HD1 0.05 0.07 -0.10 -0.04 7.22 7.19 2cqwA12 TRP 75 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.15 2cqwA12 TRP 75 HE3 0.01 0.00 0.10 -0.04 7.59 7.66 2cqwA12 TRP 75 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 2cqwA12 TRP 75 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.12 2cqwA12 TRP 75 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15 2cqwA12 THR 76 H 0.34 0.07 0.12 -0.55 8.28 8.25 2cqwA12 THR 76 HA 0.11 0.19 0.80 -0.75 4.39 4.73 2cqwA12 THR 76 HB 0.11 -0.02 0.04 -0.04 4.32 4.42 2cqwA12 THR 76 HG23 0.05 0.03 0.04 -0.04 1.22 1.30 2cqwA12 ASP 77 H 0.06 0.07 0.14 -0.55 8.40 8.12 2cqwA12 ASP 77 HA 0.04 0.10 0.46 -0.75 4.63 4.47 2cqwA12 ASP 77 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 2cqwA12 ASP 77 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 2cqwA12 PRO 78 HA 0.03 0.07 0.47 -0.51 4.44 4.50 2cqwA12 PRO 78 HB2 -0.00 0.12 0.12 -0.04 2.28 2.48 2cqwA12 PRO 78 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 2cqwA12 PRO 78 HG2 -0.02 0.05 0.02 -0.04 2.03 2.05 2cqwA12 PRO 78 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 2cqwA12 PRO 78 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 2cqwA12 PRO 78 HD3 -0.00 0.16 0.24 -0.04 3.65 4.00 2cqwA12 SER 79 H 0.01 0.05 0.13 -0.55 8.46 8.10 2cqwA12 SER 79 HA 0.01 0.21 0.77 -0.75 4.49 4.72 2cqwA12 SER 79 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 2cqwA12 SER 79 HB3 0.01 0.10 0.02 -0.04 3.93 4.01 2cqwA12 GLY 80 H 0.01 0.14 0.12 -0.55 8.43 8.15 2cqwA12 GLY 80 HA2 0.00 0.19 0.86 -0.51 4.01 4.55 2cqwA12 GLY 80 HA3 0.00 0.04 0.28 -0.51 4.01 3.81 2cqwA12 PRO 81 HA 0.00 0.10 0.51 -0.51 4.44 4.54 2cqwA12 PRO 81 HB2 0.00 0.12 0.13 -0.04 2.28 2.48 2cqwA12 PRO 81 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 2cqwA12 PRO 81 HG2 -0.00 0.06 0.02 -0.04 2.03 2.06 2cqwA12 PRO 81 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2cqwA12 PRO 81 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2cqwA12 PRO 81 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 2cqwA12 SER 82 H 0.00 0.22 0.26 -0.55 8.46 8.40 2cqwA12 SER 82 HA 0.00 0.20 0.82 -0.75 4.49 4.76 2cqwA12 SER 82 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 2cqwA12 SER 82 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 2cqwA12 SER 83 H 0.00 0.09 0.13 -0.55 8.46 8.14 2cqwA12 SER 83 HA 0.00 -0.01 0.38 -0.75 4.49 4.10 2cqwA12 SER 83 HB2 0.00 -0.01 -0.39 -0.04 3.95 3.50 2cqwA12 SER 83 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 2cqwA12 GLY 84 H 0.00 0.08 0.06 -0.55 8.43 8.02 2cqwA12 GLY 84 HA2 0.00 0.04 0.17 -0.51 4.01 3.72 2cqwA12 GLY 84 HA3 0.00 0.28 0.64 -0.51 4.01 4.43